N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C19H31IN4OS — CID 119144161

IUPACN-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H30N4OS.HI/c1-4-20-19(21-8-7-13-11-25-18(22-13)12(2)3)23-9-14-15(10-23)17-6-5-16(14)24-17;/h11-12,14-17H,4-10H2,1-3H3,(H,20,21);1H
InChIKeySWPDYVZXGFQXHN-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.50
Rot. Bonds5

About N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144161) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144161
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC NameN-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H30N4OS.HI/c1-4-20-19(21-8-7-13-11-25-18(22-13)12(2)3)23-9-14-15(10-23)17-6-5-16(14)24-17;/h11-12,14-17H,4-10H2,1-3H3,(H,20,21);1H
InChIKeySWPDYVZXGFQXHN-UHFFFAOYSA-N
XLogP3.50
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144161) is N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1csc(C(C)C)n1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is SWPDYVZXGFQXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-4-20-19(21-8-7-13-11-25-18(22-13)12(2)3)23-9-14-15(10-23)17-6-5-16(14)24-17;/h11-12,14-17H,4-10H2,1-3H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).